ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate

C13H14N2O3 — CID 2836660

IUPACethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate
SMILESCCOC(=O)C(C)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)8(2)11-9-6-4-5-7-10(9)12(16)15-14-11/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyAFYCPQBUUSDCLM-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.59
Rot. Bonds3

About ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate

ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate (PubChem CID 2836660) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate
PubChem CID2836660
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate
SMILESCCOC(=O)C(C)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)8(2)11-9-6-4-5-7-10(9)12(16)15-14-11/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyAFYCPQBUUSDCLM-UHFFFAOYSA-N
XLogP1.59
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 348621
4-Benzyl-1(2H)-phthalazinone
CID 616651
1-Hydroxy-4-methylphthalazine
CID 21103
Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 348622
2-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 706524
Methyl 4-oxo-3,4-dihydrophthalazine-1-carboxylate
CID 757032
Ethyl (3-cyanomethyl-3,4-dihydro-4-oxophthalazin-1-yl)acetate
CID 2821704
phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251556
Ethyl 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 655517
methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
CID 6103585
Methyl 4-(4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 647707
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The IUPAC name of ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate (CID 2836660) is ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The canonical SMILES for ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate is CCOC(=O)C(C)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate?
The InChIKey is AFYCPQBUUSDCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-13(17)8(2)11-9-6-4-5-7-10(9)12(16)15-14-11/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate?
ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate has a molecular weight of 246.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxo-3H-phthalazin-1-yl)propanoate is sourced from PubChem (CID 2836660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).